ChemSpider 2D Image | N-({4-[4-(2-Methylbenzoyl)-1-piperazinyl]phenyl}carbamothioyl)-2-furamide | C24H24N4O3S

N-({4-[4-(2-Methylbenzoyl)-1-piperazinyl]phenyl}carbamothioyl)-2-furamide

  • Molecular FormulaC24H24N4O3S
  • Average mass448.537 Da
  • Monoisotopic mass448.156921 Da
  • ChemSpider ID849047

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Furancarboxamide, N-[[[4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-({4-[4-(2-Methylbenzoyl)-1-piperazinyl]phenyl}carbamothioyl)-2-furamid [German] [ACD/IUPAC Name]
N-({4-[4-(2-Methylbenzoyl)-1-piperazinyl]phenyl}carbamothioyl)-2-furamide [ACD/IUPAC Name]
N-({4-[4-(2-Méthylbenzoyl)-1-pipérazinyl]phényl}carbamothioyl)-2-furamide [French] [ACD/IUPAC Name]
3-(FURAN-2-CARBONYL)-1-{4-[4-(2-METHYLBENZOYL)PIPERAZIN-1-YL]PHENYL}THIOUREA
573975-67-4 [RN]
AC1LJT2A
AGN-PC-0JYW5H
CHEMBL1367382
HMS2957A06
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/42166251 [DBID]
ZINC00623810 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.674
    Molar Refractivity: 126.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 26.95
    ACD/KOC (pH 5.5): 366.57
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 18.53
    ACD/KOC (pH 7.4): 252.06
    Polar Surface Area: 110 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 338.0±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-015  (Modified Grain method)
    Subcooled liquid VP: 1.78E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.306
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017995 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.716E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -14.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0139
   Biowin2 (Non-Linear Model)     :   0.9555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7157  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1165
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8440
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.37E-010 Pa (1.78E-012 mm Hg)
  Log Koa (Koawin est  ): 17.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+004 
       Octanol/air (Koa) model:  1.77E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.4244 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.245E+004
      Log Koc:  4.095 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.065 (BCF = 116.1)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.394E+012  hours   (3.914E+011 days)
    Half-Life from Model Lake : 1.025E+014  hours   (4.27E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00024         1.02         1000       
   Water     4.67            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.654           3.89e+004    0          
     Persistence Time: 7.57e+003 hr

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